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BioLiP

PDB CCD ID: A1BCG
Number of entries in BioLiP: 1
Chemical formula: C16 H15 N3 O3
InChI: InChI=1S/C16H15N3O3/c1-11-9-17-15-13(11)8-12(10-18-15)16(21)22-7-6-19-5-3-2-4-14(19)20/h2-5,8-10H,6-7H2,1H3,(H,17,18)
InChIKey: ZRILZYBLLVDYLN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Cc1c[NH]c2ncc(cc12)C(=O)OCCN1C=CC=CC1=O
OpenEye OEToolkits 3.1.0.0Cc1c[nH]c2c1cc(cn2)C(=O)OCCN3C=CC=CC3=O
CACTVS 3.385Cc1c[nH]c2ncc(cc12)C(=O)OCCN3C=CC=CC3=O
Name:2-(2-oxopyridin-1(2H)-yl)ethyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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